tert-butyl (3S)-3-(hydroxymethyl)-4-(2-methylprop-2-enyl)piperazine-1-carboxylate

C14H26N2O3 — CID 86708542

IUPACtert-butyl (3S)-3-(hydroxymethyl)-4-(2-methylprop-2-enyl)piperazine-1-carboxylate
SMILESC=C(C)CN1CCN(C(=O)OC(C)(C)C)C[C@H]1CO
InChIInChI=1S/C14H26N2O3/c1-11(2)8-15-6-7-16(9-12(15)10-17)13(18)19-14(3,4)5/h12,17H,1,6-10H2,2-5H3/t12-/m0/s1
InChIKeyCGJMMCUXKDDMOZ-LBPRGKRZSA-N
MW270.37 g/mol
LogP1.48
Rot. Bonds3

About tert-butyl (3S)-3-(hydroxymethyl)-4-(2-methylprop-2-enyl)piperazine-1-carboxylate

tert-butyl (3S)-3-(hydroxymethyl)-4-(2-methylprop-2-enyl)piperazine-1-carboxylate (PubChem CID 86708542) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is tert-butyl (3S)-3-(hydroxymethyl)-4-(2-methylprop-2-enyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(hydroxymethyl)-4-(2-methylprop-2-enyl)piperazine-1-carboxylate
PubChem CID86708542
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Nametert-butyl (3S)-3-(hydroxymethyl)-4-(2-methylprop-2-enyl)piperazine-1-carboxylate
SMILESC=C(C)CN1CCN(C(=O)OC(C)(C)C)C[C@H]1CO
InChIInChI=1S/C14H26N2O3/c1-11(2)8-15-6-7-16(9-12(15)10-17)13(18)19-14(3,4)5/h12,17H,1,6-10H2,2-5H3/t12-/m0/s1
InChIKeyCGJMMCUXKDDMOZ-LBPRGKRZSA-N
XLogP1.48
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(hydroxymethyl)-4-(2-methylprop-2-enyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(hydroxymethyl)-4-(2-methylprop-2-enyl)piperazine-1-carboxylate (CID 86708542) is tert-butyl (3S)-3-(hydroxymethyl)-4-(2-methylprop-2-enyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(hydroxymethyl)-4-(2-methylprop-2-enyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(hydroxymethyl)-4-(2-methylprop-2-enyl)piperazine-1-carboxylate is C=C(C)CN1CCN(C(=O)OC(C)(C)C)C[C@H]1CO.
What is the InChIKey of tert-butyl (3S)-3-(hydroxymethyl)-4-(2-methylprop-2-enyl)piperazine-1-carboxylate?
The InChIKey is CGJMMCUXKDDMOZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-11(2)8-15-6-7-16(9-12(15)10-17)13(18)19-14(3,4)5/h12,17H,1,6-10H2,2-5H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(hydroxymethyl)-4-(2-methylprop-2-enyl)piperazine-1-carboxylate?
tert-butyl (3S)-3-(hydroxymethyl)-4-(2-methylprop-2-enyl)piperazine-1-carboxylate has a molecular weight of 270.37 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(hydroxymethyl)-4-(2-methylprop-2-enyl)piperazine-1-carboxylate is sourced from PubChem (CID 86708542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).